methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C27H27N5O5S — CID 3849804

IUPACmethyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n2)cn1C
InChIInChI=1S/C27H27N5O5S/c1-31-14-17(12-22(31)27(35)37-3)28-24(33)21-15-38-25(30-21)16-8-10-32(11-9-16)26(34)20-13-23(36-2)18-6-4-5-7-19(18)29-20/h4-7,12-16H,8-11H2,1-3H3,(H,28,33)
InChIKeyIMWYOSLZCWELRK-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.10
Rot. Bonds6

About methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 3849804) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID3849804
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Namemethyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n2)cn1C
InChIInChI=1S/C27H27N5O5S/c1-31-14-17(12-22(31)27(35)37-3)28-24(33)21-15-38-25(30-21)16-8-10-32(11-9-16)26(34)20-13-23(36-2)18-6-4-5-7-19(18)29-20/h4-7,12-16H,8-11H2,1-3H3,(H,28,33)
InChIKeyIMWYOSLZCWELRK-UHFFFAOYSA-N
XLogP4.10
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5174799
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3816873
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 3860822
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 4990033
N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3482109
N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3801042
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23850800
N'-(4-ethylbenzoyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3863958
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 3860819
methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
CID 3802104
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 3849804) is methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)n2)cn1C.
What is the InChIKey of methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is IMWYOSLZCWELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-31-14-17(12-22(31)27(35)37-3)28-24(33)21-15-38-25(30-21)16-8-10-32(11-9-16)26(34)20-13-23(36-2)18-6-4-5-7-19(18)29-20/h4-7,12-16H,8-11H2,1-3H3,(H,28,33).
What are the key properties of methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3849804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).